MMsINC Database Search


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MMsINC code: MMs03604372

Type: Neutral
Formula: C₁₆H₁₆N₅O+

SMILES:

O=C(N\N=C\c1cccnc1)CC[n+]1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H15N5O/c22-16(20-19-11-13-4-3-8-17-10-13)7-9-21-12-18-14-5-1-2-6-15(14)21/h1-6,8,10-12H,7,9H2,(H,20,22)/p+1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5157 kcal/mol

Physical Properties
Molecular Weight: 294.338 g/mol	logS: -2.47769	SlogP: 1.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0393585	Sterimol/B1: 2.94382	Sterimol/B2: 3.48856	Sterimol/B3: 3.49885
Sterimol/B4: 6.36606	Sterimol/L: 18.9237

Surface and Volume Properties
Accessible surface: 567.491	Positive charged surface: 402.356	Negative charged surface: 165.135	Volume: 285.75
Hydrophobic surface: 394.951	Hydrophilic surface: 172.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.